(3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one

C32H64O3Si2 — CID 10995240

About (3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one

(3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one (PubChem CID 10995240) has the molecular formula C32H64O3Si2 and a molecular weight of 553.03 g/mol. Its IUPAC name is (3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one.

Molecular Properties

• Compound Name: (3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one
• PubChem CID: 10995240
• Molecular Formula: C32H64O3Si2
• Molecular Weight: 553.03 g/mol
• Exact Mass: 552.44
• IUPAC Name: (3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one
• SMILES: C=C/C(=C/C(C[C@H](C)C[C@@H](C)CC[C@H](O[Si](CC)(CC)CC)[C@H](C)C(C)=O)O[Si](C)(C)C(C)(C)C)CC
• InChI: InChI=1S/C32H64O3Si2/c1-15-29(16-2)24-30(34-36(13,14)32(10,11)12)23-26(7)22-25(6)20-21-31(27(8)28(9)33)35-37(17-3,18-4)19-5/h15,24-27,30-31H,1,16-23H2,2-14H3/b29-24-/t25-,26+,27+,30?,31-/m0/s1
• InChIKey: REWBIAZPBPPCSE-JUUSUXQYSA-N
• XLogP: 10.35
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.03
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one?

The IUPAC name of (3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one (CID 10995240) is (3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one.

What is the SMILES notation for (3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one?

The canonical SMILES for (3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one is C=C/C(=C/C(C[C@H](C)C[C@@H](C)CC[C@H](O[Si](CC)(CC)CC)[C@H](C)C(C)=O)O[Si](C)(C)C(C)(C)C)CC.

What is the InChIKey of (3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one?

The InChIKey is REWBIAZPBPPCSE-JUUSUXQYSA-N. The full InChI is InChI=1S/C32H64O3Si2/c1-15-29(16-2)24-30(34-36(13,14)32(10,11)12)23-26(7)22-25(6)20-21-31(27(8)28(9)33)35-37(17-3,18-4)19-5/h15,24-27,30-31H,1,16-23H2,2-14H3/b29-24-/t25-,26+,27+,30?,31-/m0/s1.

What are the key properties of (3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one?

(3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one has a molecular weight of 553.03 g/mol, XLogP of 10.35, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-one is sourced from PubChem (CID 10995240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).